3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride

C9H14ClN2O+ — CID 126959661

IUPAC3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride
SMILESCc1cc[n+](CCC(N)=O)cc1.Cl
InChIInChI=1S/C9H12N2O.ClH/c1-8-2-5-11(6-3-8)7-4-9(10)12;/h2-3,5-6H,4,7H2,1H3,(H-,10,12);1H/p+1
InChIKeyIVHLVSKCPFMKPN-UHFFFAOYSA-O
MW201.68 g/mol
LogP0.58
Rot. Bonds3

About 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride

3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride (PubChem CID 126959661) has the molecular formula C9H14ClN2O+ and a molecular weight of 201.68 g/mol. Its IUPAC name is 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride
PubChem CID126959661
Molecular FormulaC9H14ClN2O+
Molecular Weight201.68 g/mol
Exact Mass201.08
IUPAC Name3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride
SMILESCc1cc[n+](CCC(N)=O)cc1.Cl
InChIInChI=1S/C9H12N2O.ClH/c1-8-2-5-11(6-3-8)7-4-9(10)12;/h2-3,5-6H,4,7H2,1H3,(H-,10,12);1H/p+1
InChIKeyIVHLVSKCPFMKPN-UHFFFAOYSA-O
XLogP0.58
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminopyridin-1-ium-1-yl)propanamide
CID 58581741
2-(4-methylpyridin-1-ium-1-yl)acetamide iodide
CID 2770190
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
ethane;3-(4-methylphenyl)propanamide
CID 142510251
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
4-methyl-1-propylpyridin-1-ium iodide
CID 15904240
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
methyl 2-(4-methylpyridin-1-ium-1-yl)acetate
CID 3097456
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate
CID 118062447
ethanol;1-ethyl-4-methylpyridin-1-ium
CID 91117915
1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one
CID 14210673

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride?
The IUPAC name of 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride (CID 126959661) is 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride is Cc1cc[n+](CCC(N)=O)cc1.Cl.
What is the InChIKey of 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride?
The InChIKey is IVHLVSKCPFMKPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2O.ClH/c1-8-2-5-11(6-3-8)7-4-9(10)12;/h2-3,5-6H,4,7H2,1H3,(H-,10,12);1H/p+1.
What are the key properties of 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride?
3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride has a molecular weight of 201.68 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyridin-1-ium-1-yl)propanamide;hydrochloride is sourced from PubChem (CID 126959661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).